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solanidine

AlkaPlorer ID: AK008630

Synonym: '', '(3beta)-solanid-5-en-3-ol', 'Solatubine', 'Solanidine', 'solanid-5-en-3beta-ol'

IUPAC Name: (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azoniahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol

Structure

SMILES: C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)[NH+]2C1

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InChI: InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

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InChIKey: JVKYZPBMZPJNAJ-OQFNDJACSA-O

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Hemiphragma heterophyllum Hemiphragma Plantaginaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Mercurialis leiocarpa Mercurialis Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ochradenus baccatus Ochradenus Resedaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Euphorbia cattimandoo Euphorbia Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Capsicum annuum Capsicum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Lasianthus wallichii Lasianthus Rubiaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pteromys volans Pteromys Sciuridae Rodentia Mammalia Chordata Metazoa Eukaryota
Carissa spinarum Carissa Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Plantago ovata Plantago Plantaginaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Achillea pratensis Achillea Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Veratrum grandiflorum Veratrum Melanthiaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Clerodendrum infortunatum Clerodendrum Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Streptococcus pneumoniae Streptococcus Streptococcaceae Lactobacillales Bacilli Bacillota None Bacteria
Solanum lyratum Solanum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Oncorhynchus keta Oncorhynchus Salmonidae Salmoniformes Actinopteri Chordata Metazoa Eukaryota
Dictyota spinulosa Dictyota Dictyotaceae Dictyotales Phaeophyceae None None Eukaryota
Melicope ternata Melicope Rutaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota
Boronia lanceolata Boronia Rutaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Solanum dulcamara Solanum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Chloranthus holostegius Chloranthus Chloranthaceae Chloranthales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Primula denticulata Primula Primulaceae Ericales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Xanthoparmelia tinctina Xanthoparmelia Parmeliaceae Lecanorales Lecanoromycetes Ascomycota Fungi Eukaryota
Bipolaris maydis Bipolaris Pleosporaceae Pleosporales Dothideomycetes Ascomycota Fungi Eukaryota
Dysosma pleiantha Dysosma Berberidaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Podocarpus sellowii Podocarpus Podocarpaceae Araucariales Pinopsida Streptophyta Viridiplantae Eukaryota
Angelica sinensis Angelica Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Turnera ulmifolia Turnera Passifloraceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Fritillaria cirrhosa Fritillaria Liliaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Spinacia oleracea Spinacia Chenopodiaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Solanum tuberosum Solanum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Tanacetum parthenium Tanacetum Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Anaphalis margaritacea Anaphalis Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Campanula pendula Campanula Campanulaceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Veratrum nigrum Veratrum Melanthiaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Solanum nigrum Solanum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Fritillaria camschatcensis Fritillaria Liliaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Tambja ceutae Tambja Polyceridae Nudibranchia Gastropoda Mollusca Metazoa Eukaryota
Lomandra hastilis Lomandra Asparagaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Capsicum frutescens Capsicum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Neolitsea sericea Neolitsea Lauraceae Laurales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Hohenbuehelia grisea Hohenbuehelia Pleurotaceae Agaricales Agaricomycetes Basidiomycota Fungi Eukaryota

Properties Information

Molecule Weight: 398.65500000000026

TPSA？: 24.67

MolLogP？: 4.237900000000003

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 30408.85 nM None
Homo sapiens A498 GI50 13583.13 nM None
Homo sapiens A549 GI50 100000.0 nM None
Homo sapiens ACHN GI50 59841.16 nM None
Homo sapiens BT-549 GI50 93110.79 nM None
Homo sapiens CAKI-1 GI50 41114.97 nM None
Homo sapiens CCRF-CEM GI50 32508.73 nM None
Homo sapiens COLO 205 GI50 16330.52 nM None
Homo sapiens DU-145 GI50 100000.0 nM None
Homo sapiens EKVX GI50 36391.5 nM None
Homo sapiens HCC 2998 GI50 97051.0 nM None
Homo sapiens HCT-116 GI50 36391.5 nM None
Homo sapiens HCT-15 GI50 100000.0 nM None
Homo sapiens HL-60 GI50 17498.47 nM None
Homo sapiens HOP-62 GI50 31405.09 nM None
Homo sapiens HOP-92 GI50 12647.36 nM None
Homo sapiens Hs-578T GI50 33265.96 nM None
Homo sapiens HT-29 GI50 18620.87 nM None
Homo sapiens IGROV-1 GI50 27861.21 nM None
Homo sapiens KM12 GI50 30338.91 nM None
Homo sapiens LOX IMVI GI50 36057.86 nM None
Homo sapiens M14 GI50 73960.53 nM None
Homo sapiens Malme-3M GI50 100000.0 nM None
Homo sapiens MCF7 GI50 38547.84 nM None
Homo sapiens MDA-MB-231 GI50 39355.01 nM None
Homo sapiens MDA-MB-435 GI50 89742.88 nM None
Homo sapiens MDA-N GI50 100000.0 nM None
Homo sapiens MOLT-4 GI50 24490.63 nM None
Homo sapiens NCI/ADR-RES GI50 54701.6 nM None
Homo sapiens NCI-H226 GI50 14621.77 nM None
Homo sapiens NCI-H23 GI50 88511.56 nM None
Homo sapiens NCI-H322M GI50 79799.47 nM None
Homo sapiens NCI-H460 GI50 37931.5 nM None
Homo sapiens NCI-H522 GI50 42559.84 nM None
Homo sapiens OVCAR-3 GI50 100000.0 nM None
Homo sapiens OVCAR-4 GI50 32359.37 nM None
Homo sapiens OVCAR-5 GI50 100000.0 nM None
Homo sapiens OVCAR-8 GI50 32508.73 nM None
Homo sapiens PC-3 GI50 50933.09 nM None
Homo sapiens RPMI-8226 GI50 26302.68 nM None
Homo sapiens RXF 393 GI50 19408.86 nM None
Homo sapiens SF-268 GI50 100000.0 nM None
Homo sapiens SF-295 GI50 40550.85 nM None
Homo sapiens SF-539 GI50 65917.39 nM None
Homo sapiens SK-MEL-2 GI50 100000.0 nM None
Homo sapiens SK-MEL-28 GI50 47097.73 nM None
Homo sapiens SK-MEL-5 GI50 38282.47 nM None
Homo sapiens SK-OV-3 GI50 100000.0 nM None
Homo sapiens SN12C GI50 100000.0 nM None
Homo sapiens SNB-19 GI50 97949.0 nM None
Homo sapiens SR GI50 22646.44 nM None
Homo sapiens SW-620 GI50 75162.29 nM None
Homo sapiens T47D GI50 86896.04 nM None
Homo sapiens TK-10 GI50 33036.95 nM None
Homo sapiens U-251 GI50 31768.74 nM None
Homo sapiens UACC-257 GI50 45081.67 nM None
Homo sapiens UACC-62 GI50 42953.64 nM None
Homo sapiens UO-31 GI50 60534.09 nM None
None Molecular identity unknown IC50 25000.0 nM 10.1016/j.bmcl.2016.08.040

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT006481 CC(CO)CCC(O)[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C>>C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 R08508
AKRT014013 C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@@]5(C)CC[C@@]43C)N2C1>>C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 MNXR191934
AKRT014014 C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 RXN-8882
AKRT014015 C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 RXN-8875
AKRT014020 C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1>>C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 RXN18C3-239